tert-butylbenzene;3-tert-butylbenzonitrile;1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluoropyridine;1-tert-butyl-3-methylbenzene;1,4-difluoro-2-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene

C91H118F8N2O2 — CID 162251809

IUPACtert-butylbenzene;3-tert-butylbenzonitrile;1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluoropyridine;1-tert-butyl-3-methylbenzene;1,4-difluoro-2-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene
SMILESCC(C)(C)Oc1cc(F)ccc1F.CC(C)(C)Oc1ccccc1.CC(C)(C)c1cc(F)cc(F)c1.CC(C)(C)c1cc(F)ccc1F.CC(C)(C)c1cccc(C#N)c1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1cncc(F)c1.Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C11H13N.C11H16.C10H12F2O.2C10H12F2.C10H13F.C10H14O.C10H14.C9H12FN/c1-11(2,3)10-6-4-5-9(7-10)8-12;1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)13-9-6-7(11)4-5-8(9)12;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)8-6-7(11)4-5-9(8)12;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)11-9-7-5-4-6-8-9;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)7-4-8(10)6-11-5-7/h4-7H,1-3H3;5-8H,1-4H3;4-6H,1-3H3;2*4-6H,1-3H3;4-7H,1-3H3;4-8H,1-3H3;4-8H,1-3H3;4-6H,1-3H3
InChIKeyZYBXOQIOXFYVPL-UHFFFAOYSA-N
MW1423.94 g/mol
LogP27.30
Rot. Bonds2

About tert-butylbenzene;3-tert-butylbenzonitrile;1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluoropyridine;1-tert-butyl-3-methylbenzene;1,4-difluoro-2-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene

tert-butylbenzene;3-tert-butylbenzonitrile;1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluoropyridine;1-tert-butyl-3-methylbenzene;1,4-difluoro-2-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene (PubChem CID 162251809) has the molecular formula C91H118F8N2O2 and a molecular weight of 1423.94 g/mol. Its IUPAC name is tert-butylbenzene;3-tert-butylbenzonitrile;1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluoropyridine;1-tert-butyl-3-methylbenzene;1,4-difluoro-2-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene.

Molecular Properties

Compound Nametert-butylbenzene;3-tert-butylbenzonitrile;1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluoropyridine;1-tert-butyl-3-methylbenzene;1,4-difluoro-2-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene
PubChem CID162251809
Molecular FormulaC91H118F8N2O2
Molecular Weight1423.94 g/mol
Exact Mass1422.91
IUPAC Nametert-butylbenzene;3-tert-butylbenzonitrile;1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluoropyridine;1-tert-butyl-3-methylbenzene;1,4-difluoro-2-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene
SMILESCC(C)(C)Oc1cc(F)ccc1F.CC(C)(C)Oc1ccccc1.CC(C)(C)c1cc(F)cc(F)c1.CC(C)(C)c1cc(F)ccc1F.CC(C)(C)c1cccc(C#N)c1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1cncc(F)c1.Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C11H13N.C11H16.C10H12F2O.2C10H12F2.C10H13F.C10H14O.C10H14.C9H12FN/c1-11(2,3)10-6-4-5-9(7-10)8-12;1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)13-9-6-7(11)4-5-8(9)12;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)8-6-7(11)4-5-9(8)12;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)11-9-7-5-4-6-8-9;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)7-4-8(10)6-11-5-7/h4-7H,1-3H3;5-8H,1-4H3;4-6H,1-3H3;2*4-6H,1-3H3;4-7H,1-3H3;4-8H,1-3H3;4-8H,1-3H3;4-6H,1-3H3
InChIKeyZYBXOQIOXFYVPL-UHFFFAOYSA-N
XLogP27.30
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001423.94
LogP ≤ 527.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butylbenzene;3-tert-butylbenzonitrile;1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluoropyridine;1-tert-butyl-3-methylbenzene;1,4-difluoro-2-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene with MolForge

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Related Compounds

1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;4-(3-tert-butylphenoxy)benzonitrile
CID 158890881
1-bromo-4-tert-butylbenzene;tert-butylbenzene;4-tert-butylbenzonitrile;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-2-fluoro-4-methylbenzene;1-tert-butyl-4-methoxybenzene;pentakis(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylbenzene;1-tert-butyl-4-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene
CID 161187572
tert-butylbenzene;3-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;tris(1-tert-butyl-3-ethenylbenzene);tetrakis(1-tert-butyl-4-ethenylbenzene);bis(1-tert-butyl-4-ethenylcyclohexane);1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-3-methylbenzene;tetrakis(1-tert-butyl-4-methylbenzene);2,2-dimethylpropane
CID 158242535
4-fluoro-1-methyl-2-[(2-methylpropan-2-yl)oxy]benzene;1-fluoro-3-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 161463875
1-(2,5-difluorophenyl)-1-(3-methylphenyl)ethanol
CID 62801933
tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-4-fluorobenzene;ethane
CID 159434931
3-[1-(2-chloro-5-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 105393988
1,2-bis(trifluoromethyl)benzene;1-butoxy-2-fluorobenzene;1-butoxy-3-fluorobenzene;1-chloro-2-(trifluoromethyl)benzene;1-chloro-4-(trifluoromethyl)benzene;1-(1,1-difluoroethyl)-2-fluorobenzene;1-(1,1-difluoroethyl)-4-(trifluoromethyl)benzene;1-ethoxy-2-fluorobenzene;1-fluoro-2-methoxy-4-methylbenzene;1-fluoro-2-propoxybenzene;1-fluoro-2-(trifluoromethoxy)benzene;3-methylbenzonitrile;bis(1-methyl-4-(trifluoromethoxy)benzene)
CID 158696529
1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethoxy)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene
CID 159260029
1-fluoro-3-[(2-methylpropan-2-yl)oxy]benzene;methane;1-methoxy-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-3-[(2-methylpropan-2-yl)oxy]benzene;tris(1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene);(2-methylpropan-2-yl)oxybenzene;4-[(2-methylpropan-2-yl)oxy]benzonitrile;1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-one
CID 161076816
1-fluoro-4-[4-methyl-4-(3-methylphenyl)pentyl]-2-phenoxybenzene
CID 21269757
3-(2-tert-butylphenoxy)-5-fluorobenzonitrile
CID 102817773

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;3-tert-butylbenzonitrile;1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluoropyridine;1-tert-butyl-3-methylbenzene;1,4-difluoro-2-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene?
The IUPAC name of tert-butylbenzene;3-tert-butylbenzonitrile;1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluoropyridine;1-tert-butyl-3-methylbenzene;1,4-difluoro-2-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene (CID 162251809) is tert-butylbenzene;3-tert-butylbenzonitrile;1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluoropyridine;1-tert-butyl-3-methylbenzene;1,4-difluoro-2-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene.
What is the SMILES notation for tert-butylbenzene;3-tert-butylbenzonitrile;1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluoropyridine;1-tert-butyl-3-methylbenzene;1,4-difluoro-2-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene?
The canonical SMILES for tert-butylbenzene;3-tert-butylbenzonitrile;1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluoropyridine;1-tert-butyl-3-methylbenzene;1,4-difluoro-2-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene is CC(C)(C)Oc1cc(F)ccc1F.CC(C)(C)Oc1ccccc1.CC(C)(C)c1cc(F)cc(F)c1.CC(C)(C)c1cc(F)ccc1F.CC(C)(C)c1cccc(C#N)c1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1cncc(F)c1.Cc1cccc(C(C)(C)C)c1.
What is the InChIKey of tert-butylbenzene;3-tert-butylbenzonitrile;1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluoropyridine;1-tert-butyl-3-methylbenzene;1,4-difluoro-2-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene?
The InChIKey is ZYBXOQIOXFYVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N.C11H16.C10H12F2O.2C10H12F2.C10H13F.C10H14O.C10H14.C9H12FN/c1-11(2,3)10-6-4-5-9(7-10)8-12;1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)13-9-6-7(11)4-5-8(9)12;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)8-6-7(11)4-5-9(8)12;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)11-9-7-5-4-6-8-9;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)7-4-8(10)6-11-5-7/h4-7H,1-3H3;5-8H,1-4H3;4-6H,1-3H3;2*4-6H,1-3H3;4-7H,1-3H3;4-8H,1-3H3;4-8H,1-3H3;4-6H,1-3H3.
What are the key properties of tert-butylbenzene;3-tert-butylbenzonitrile;1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluoropyridine;1-tert-butyl-3-methylbenzene;1,4-difluoro-2-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene?
tert-butylbenzene;3-tert-butylbenzonitrile;1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluoropyridine;1-tert-butyl-3-methylbenzene;1,4-difluoro-2-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene has a molecular weight of 1423.94 g/mol, XLogP of 27.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;3-tert-butylbenzonitrile;1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluoropyridine;1-tert-butyl-3-methylbenzene;1,4-difluoro-2-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene is sourced from PubChem (CID 162251809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).